REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qoz_1_O DATA FIRST_RESID 2 DATA SEQUENCE DKKSARIRRA TRARRKLQEL GATRLVVHRT PRHIYAQVIA PNGSEVLVAA DATA SEQUENCE STVEKAIAEQ LKYTGNKDAA AAVGKAVAER ALEKGIKDVS FDRSGFQYHG DATA SEQUENCE RVQALADAAR EAGLQF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.283 176.300 -0.028 0.000 2.045 2 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 2 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 3 K N 2.673 123.059 120.400 -0.023 0.000 2.144 3 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 3 K C 1.497 178.069 176.600 -0.047 0.000 1.047 3 K CA 1.404 57.673 56.287 -0.030 0.000 0.927 3 K CB -0.191 32.301 32.500 -0.014 0.000 0.716 3 K HN 0.318 nan 8.250 nan 0.000 0.454 4 K N 1.410 121.788 120.400 -0.036 0.000 1.995 4 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 4 K C 1.772 178.339 176.600 -0.055 0.000 1.041 4 K CA 1.313 57.575 56.287 -0.042 0.000 0.942 4 K CB -0.182 32.306 32.500 -0.020 0.000 0.731 4 K HN -0.007 nan 8.250 nan 0.000 0.439 5 S N 0.506 116.181 115.700 -0.042 0.000 2.795 5 S HA 0.023 4.493 4.470 -0.000 0.000 0.236 5 S C 0.943 175.511 174.600 -0.054 0.000 0.973 5 S CA 0.434 58.608 58.200 -0.043 0.000 0.982 5 S CB -0.320 62.862 63.200 -0.030 0.000 0.786 5 S HN 0.466 nan 8.310 nan 0.000 0.538 6 A N 2.094 124.871 122.820 -0.071 0.000 2.134 6 A HA 0.272 4.592 4.320 -0.000 0.000 0.223 6 A C 1.824 179.339 177.584 -0.115 0.000 1.738 6 A CA 0.279 52.267 52.037 -0.081 0.000 0.722 6 A CB -0.614 18.340 19.000 -0.076 0.000 1.346 6 A HN 0.344 nan 8.150 nan 0.000 0.557 7 R N 0.303 120.702 120.500 -0.169 0.000 2.196 7 R HA -0.253 4.087 4.340 -0.000 0.000 0.259 7 R C 1.795 177.970 176.300 -0.208 0.000 1.154 7 R CA 2.286 58.231 56.100 -0.259 0.000 0.976 7 R CB -0.897 29.138 30.300 -0.442 0.000 0.888 7 R HN 0.618 nan 8.270 nan 0.000 0.453 8 I N 0.761 121.237 120.570 -0.156 0.000 2.043 8 I HA -0.384 3.786 4.170 -0.000 0.000 0.231 8 I C 2.483 178.545 176.117 -0.091 0.000 1.024 8 I CA 2.108 63.342 61.300 -0.110 0.000 1.309 8 I CB -0.755 37.200 38.000 -0.075 0.000 1.030 8 I HN 0.257 nan 8.210 nan 0.000 0.389 9 R N 1.659 122.115 120.500 -0.073 0.000 2.276 9 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 9 R C 1.976 178.238 176.300 -0.062 0.000 1.161 9 R CA 1.426 57.491 56.100 -0.059 0.000 1.007 9 R CB -0.793 29.478 30.300 -0.048 0.000 0.867 9 R HN 0.391 nan 8.270 nan 0.000 0.472 10 R N 0.392 120.844 120.500 -0.080 0.000 2.061 10 R HA 0.034 4.374 4.340 -0.000 0.000 0.230 10 R C 2.294 178.551 176.300 -0.071 0.000 1.140 10 R CA 1.636 57.690 56.100 -0.077 0.000 0.940 10 R CB -0.476 29.764 30.300 -0.100 0.000 0.839 10 R HN 0.389 nan 8.270 nan 0.000 0.429 11 A N 0.318 123.085 122.820 -0.088 0.000 2.208 11 A HA 0.010 4.330 4.320 -0.000 0.000 0.209 11 A C 1.745 179.289 177.584 -0.066 0.000 1.161 11 A CA 0.695 52.684 52.037 -0.079 0.000 0.782 11 A CB -0.307 18.635 19.000 -0.097 0.000 0.816 11 A HN 0.242 nan 8.150 nan 0.000 0.477 12 T N -0.026 114.492 114.554 -0.061 0.000 2.897 12 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 12 T C 1.988 176.663 174.700 -0.041 0.000 1.084 12 T CA 1.733 63.804 62.100 -0.048 0.000 1.123 12 T CB -0.215 68.627 68.868 -0.044 0.000 0.865 12 T HN 0.601 nan 8.240 nan 0.000 0.496 13 R N 1.789 122.265 120.500 -0.041 0.000 2.064 13 R HA 0.140 4.480 4.340 -0.000 0.000 0.228 13 R C 2.496 178.776 176.300 -0.035 0.000 1.144 13 R CA 1.779 57.858 56.100 -0.034 0.000 0.932 13 R CB -1.037 29.244 30.300 -0.032 0.000 0.833 13 R HN 0.256 nan 8.270 nan 0.000 0.429 14 A N 0.770 123.565 122.820 -0.041 0.000 1.930 14 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 14 A C 2.192 179.748 177.584 -0.046 0.000 1.175 14 A CA 1.449 53.460 52.037 -0.044 0.000 0.627 14 A CB -0.496 18.471 19.000 -0.055 0.000 0.815 14 A HN 0.380 nan 8.150 nan 0.000 0.443 15 R N -1.237 119.232 120.500 -0.051 0.000 2.105 15 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 15 R C 2.225 178.504 176.300 -0.035 0.000 1.135 15 R CA 1.602 57.674 56.100 -0.047 0.000 0.967 15 R CB -0.206 30.066 30.300 -0.047 0.000 0.861 15 R HN 0.302 nan 8.270 nan 0.000 0.442 16 R N 0.633 121.114 120.500 -0.031 0.000 2.240 16 R HA 0.034 4.374 4.340 -0.000 0.000 0.203 16 R C 1.847 178.134 176.300 -0.022 0.000 1.011 16 R CA 0.890 56.975 56.100 -0.024 0.000 1.007 16 R CB 0.055 30.341 30.300 -0.023 0.000 0.911 16 R HN -0.104 nan 8.270 nan 0.000 0.468 17 K N -0.280 120.105 120.400 -0.025 0.000 2.137 17 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 17 K C 1.510 178.097 176.600 -0.020 0.000 1.052 17 K CA 0.790 57.064 56.287 -0.021 0.000 0.961 17 K CB -0.002 32.484 32.500 -0.022 0.000 0.741 17 K HN 0.099 nan 8.250 nan 0.000 0.452 18 L N 1.562 122.769 121.223 -0.026 0.000 2.056 18 L HA -0.101 4.239 4.340 -0.000 0.000 0.207 18 L C 2.661 179.519 176.870 -0.020 0.000 1.078 18 L CA 1.556 56.380 54.840 -0.025 0.000 0.749 18 L CB -0.902 41.135 42.059 -0.036 0.000 0.901 18 L HN 0.285 nan 8.230 nan 0.000 0.433 19 Q N -0.330 119.458 119.800 -0.020 0.000 2.030 19 Q HA -0.272 4.068 4.340 -0.000 0.000 0.204 19 Q C 2.221 178.214 176.000 -0.012 0.000 0.986 19 Q CA 2.065 57.859 55.803 -0.015 0.000 0.843 19 Q CB -0.268 28.461 28.738 -0.016 0.000 0.904 19 Q HN 0.491 nan 8.270 nan 0.000 0.420 20 E N 0.583 120.775 120.200 -0.012 0.000 2.070 20 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 20 E C 1.959 178.555 176.600 -0.007 0.000 1.004 20 E CA 1.381 57.776 56.400 -0.009 0.000 0.805 20 E CB -0.318 29.376 29.700 -0.010 0.000 0.744 20 E HN 0.553 nan 8.360 nan 0.000 0.451 21 L N 0.145 121.363 121.223 -0.008 0.000 2.465 21 L HA 0.000 4.340 4.340 -0.000 0.000 0.224 21 L C 1.167 178.035 176.870 -0.004 0.000 1.145 21 L CA 0.529 55.366 54.840 -0.005 0.000 0.834 21 L CB -0.536 41.520 42.059 -0.005 0.000 0.944 21 L HN 0.344 nan 8.230 nan 0.000 0.451 22 G N 1.111 109.908 108.800 -0.006 0.000 2.363 22 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.286 22 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.286 22 G C -0.089 174.810 174.900 -0.003 0.000 0.975 22 G CA 0.311 45.409 45.100 -0.005 0.000 1.309 22 G HN 0.557 nan 8.290 nan 0.000 0.491 23 A N 1.121 123.937 122.820 -0.006 0.000 2.486 23 A HA 0.950 5.270 4.320 -0.000 0.000 0.300 23 A C 0.360 177.938 177.584 -0.009 0.000 1.048 23 A CA 0.214 52.248 52.037 -0.004 0.000 0.696 23 A CB 1.064 20.062 19.000 -0.003 0.000 1.278 23 A HN 1.788 nan 8.150 nan 0.000 0.405 24 T N 0.809 115.360 114.554 -0.005 0.000 2.871 24 T HA 0.400 4.750 4.350 -0.000 0.000 0.296 24 T C 0.219 174.905 174.700 -0.023 0.000 0.998 24 T CA -0.065 62.030 62.100 -0.007 0.000 1.162 24 T CB -0.238 68.631 68.868 0.002 0.000 0.947 24 T HN 0.837 nan 8.240 nan 0.000 0.536 25 R N 2.141 122.626 120.500 -0.025 0.000 2.740 25 R HA 0.605 4.945 4.340 -0.000 0.000 0.282 25 R C -0.753 175.537 176.300 -0.017 0.000 0.969 25 R CA -1.281 54.794 56.100 -0.042 0.000 0.918 25 R CB 0.973 31.242 30.300 -0.051 0.000 1.175 25 R HN 0.501 nan 8.270 nan 0.000 0.464 26 L N 3.457 124.678 121.223 -0.004 0.000 2.480 26 L HA 0.180 4.520 4.340 -0.000 0.000 0.243 26 L C -0.813 176.135 176.870 0.130 0.000 1.315 26 L CA -0.459 54.436 54.840 0.091 0.000 1.231 26 L CB 0.437 42.578 42.059 0.136 0.000 1.444 26 L HN 0.518 nan 8.230 nan 0.000 0.409 27 V N 2.988 122.930 119.914 0.047 0.000 2.539 27 V HA -0.069 4.051 4.120 -0.000 0.000 0.294 27 V C 0.964 177.124 176.094 0.109 0.000 0.994 27 V CA 0.459 62.775 62.300 0.026 0.000 1.169 27 V CB 0.032 31.873 31.823 0.030 0.000 0.898 27 V HN 0.457 nan 8.190 nan 0.000 0.471 28 V N 5.412 125.384 119.914 0.097 0.000 3.561 28 V HA 0.652 4.772 4.120 -0.000 0.000 0.290 28 V C -0.114 176.132 176.094 0.253 0.000 1.052 28 V CA -0.328 62.104 62.300 0.221 0.000 0.973 28 V CB 1.894 33.905 31.823 0.313 0.000 1.243 28 V HN 1.024 nan 8.190 nan 0.000 0.432 29 H N 1.834 120.954 119.070 0.083 0.000 3.120 29 H HA 0.345 4.901 4.556 -0.000 0.000 0.314 29 H C -1.472 173.726 175.328 -0.218 0.000 1.151 29 H CA -0.640 55.426 56.048 0.030 0.000 1.404 29 H CB 1.284 31.046 29.762 -0.001 0.000 2.031 29 H HN 0.734 nan 8.280 nan 0.000 0.513 30 R N 1.865 121.838 120.500 -0.879 0.000 2.919 30 R HA 0.624 4.964 4.340 -0.000 0.000 0.260 30 R C -1.115 174.984 176.300 -0.335 0.000 1.067 30 R CA -0.263 55.415 56.100 -0.704 0.000 1.003 30 R CB 2.372 31.918 30.300 -1.258 0.000 1.192 30 R HN 0.790 nan 8.270 nan 0.000 0.488 31 T N 0.441 114.927 114.554 -0.113 0.000 2.927 31 T HA 0.226 4.576 4.350 -0.000 0.000 0.350 31 T C -2.454 172.273 174.700 0.045 0.000 1.746 31 T CA -0.979 61.141 62.100 0.033 0.000 1.081 31 T CB 1.370 70.312 68.868 0.123 0.000 1.551 31 T HN 0.355 nan 8.240 nan 0.000 0.489 32 P HA -0.047 nan 4.420 nan 0.000 0.217 32 P C 0.880 178.206 177.300 0.044 0.000 1.158 32 P CA 1.282 64.419 63.100 0.062 0.000 0.887 32 P CB 0.135 31.880 31.700 0.073 0.000 0.792 33 R N -2.374 118.149 120.500 0.037 0.000 2.552 33 R HA 0.227 4.567 4.340 -0.000 0.000 0.314 33 R C 0.242 176.387 176.300 -0.257 0.000 1.041 33 R CA 0.107 56.154 56.100 -0.088 0.000 1.076 33 R CB -0.088 30.197 30.300 -0.025 0.000 1.290 33 R HN 0.323 nan 8.270 nan 0.000 0.563 34 H N -1.667 117.398 119.070 -0.008 0.000 2.917 34 H HA 0.413 4.969 4.556 -0.000 0.000 0.269 34 H C -1.322 174.064 175.328 0.097 0.000 1.488 34 H CA -0.663 55.425 56.048 0.067 0.000 1.173 34 H CB 1.517 31.459 29.762 0.301 0.000 1.868 34 H HN -0.233 nan 8.280 nan 0.000 0.600 35 I N 1.635 122.480 120.570 0.458 0.000 2.731 35 I HA 0.131 4.301 4.170 -0.000 0.000 0.286 35 I C -1.169 175.237 176.117 0.481 0.000 1.421 35 I CA -0.205 61.294 61.300 0.332 0.000 1.071 35 I CB 1.108 39.177 38.000 0.115 0.000 1.375 35 I HN 0.542 nan 8.210 nan 0.000 0.425 36 Y N 3.948 124.295 120.300 0.079 0.000 2.654 36 Y HA 0.891 5.441 4.550 -0.000 0.000 0.327 36 Y C 0.531 176.477 175.900 0.075 0.000 1.122 36 Y CA -1.237 56.889 58.100 0.044 0.000 1.227 36 Y CB 2.245 40.699 38.460 -0.011 0.000 1.370 36 Y HN 0.635 nan 8.280 nan 0.000 0.528 37 A N 1.515 124.473 122.820 0.230 0.000 2.580 37 A HA 0.505 4.825 4.320 -0.000 0.000 0.301 37 A C -1.900 175.756 177.584 0.120 0.000 1.054 37 A CA -0.797 51.346 52.037 0.176 0.000 0.751 37 A CB 1.375 20.463 19.000 0.146 0.000 1.275 37 A HN 0.675 nan 8.150 nan 0.000 0.403 38 Q N 0.773 120.642 119.800 0.115 0.000 2.443 38 Q HA 0.552 4.892 4.340 -0.000 0.000 0.258 38 Q C -1.844 174.195 176.000 0.065 0.000 0.967 38 Q CA -0.951 54.897 55.803 0.075 0.000 0.951 38 Q CB 1.619 30.394 28.738 0.062 0.000 1.459 38 Q HN 0.698 nan 8.270 nan 0.000 0.415 39 V N 4.434 124.377 119.914 0.049 0.000 2.299 39 V HA 0.276 4.396 4.120 -0.000 0.000 0.255 39 V C 0.287 176.395 176.094 0.023 0.000 1.100 39 V CA -0.238 62.084 62.300 0.035 0.000 0.938 39 V CB -0.162 31.680 31.823 0.032 0.000 1.139 39 V HN 0.661 nan 8.190 nan 0.000 0.490 40 I N 3.505 124.086 120.570 0.018 0.000 2.696 40 I HA 0.358 4.528 4.170 -0.000 0.000 0.284 40 I C 1.165 177.285 176.117 0.006 0.000 1.129 40 I CA 0.118 61.425 61.300 0.011 0.000 1.410 40 I CB 0.852 38.858 38.000 0.009 0.000 1.399 40 I HN 0.594 nan 8.210 nan 0.000 0.579 41 A N 7.062 129.885 122.820 0.005 0.000 2.425 41 A HA 0.237 4.557 4.320 -0.000 0.000 0.242 41 A C -1.603 175.980 177.584 -0.000 0.000 1.077 41 A CA -0.963 51.075 52.037 0.003 0.000 0.781 41 A CB -0.372 18.630 19.000 0.003 0.000 1.020 41 A HN 0.599 nan 8.150 nan 0.000 0.494 42 P HA -0.126 nan 4.420 nan 0.000 0.222 42 P C 0.380 177.678 177.300 -0.004 0.000 1.142 42 P CA 1.453 64.551 63.100 -0.004 0.000 0.788 42 P CB -0.028 31.671 31.700 -0.002 0.000 0.767 43 N N -1.436 117.263 118.700 -0.002 0.000 2.515 43 N HA 0.077 4.817 4.740 -0.000 0.000 0.185 43 N C 1.491 176.999 175.510 -0.004 0.000 1.109 43 N CA 1.090 54.138 53.050 -0.003 0.000 0.903 43 N CB -0.724 37.763 38.487 -0.001 0.000 0.969 43 N HN 0.094 nan 8.380 nan 0.000 0.450 44 G N -1.071 107.727 108.800 -0.004 0.000 2.220 44 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 44 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 44 G C 1.007 175.906 174.900 -0.003 0.000 0.977 44 G CA 1.086 46.183 45.100 -0.004 0.000 0.634 44 G HN 0.408 nan 8.290 nan 0.000 0.539 45 S N 0.661 116.360 115.700 -0.002 0.000 2.720 45 S HA 0.348 4.818 4.470 -0.000 0.000 0.161 45 S C 0.869 175.469 174.600 0.001 0.000 0.936 45 S CA 0.314 58.513 58.200 -0.001 0.000 1.419 45 S CB -0.138 63.062 63.200 -0.001 0.000 0.608 45 S HN 0.832 nan 8.310 nan 0.000 0.465 46 E N 2.739 122.939 120.200 0.001 0.000 2.467 46 E HA 0.048 4.398 4.350 -0.000 0.000 0.264 46 E C -0.244 176.358 176.600 0.004 0.000 1.020 46 E CA 0.054 56.455 56.400 0.002 0.000 0.945 46 E CB 0.095 29.796 29.700 0.002 0.000 0.942 46 E HN 0.131 nan 8.360 nan 0.000 0.449 47 V N 2.423 122.340 119.914 0.005 0.000 3.463 47 V HA 0.264 4.384 4.120 -0.000 0.000 0.302 47 V C 1.414 177.513 176.094 0.008 0.000 1.097 47 V CA -0.588 61.717 62.300 0.008 0.000 1.003 47 V CB 0.738 32.566 31.823 0.010 0.000 1.229 47 V HN 0.758 nan 8.190 nan 0.000 0.444 48 L N 0.044 121.274 121.223 0.011 0.000 2.678 48 L HA 0.396 4.736 4.340 -0.000 0.000 0.211 48 L C 0.065 176.942 176.870 0.012 0.000 1.043 48 L CA 0.310 55.157 54.840 0.011 0.000 0.881 48 L CB 0.778 42.845 42.059 0.014 0.000 1.361 48 L HN 0.612 nan 8.230 nan 0.000 0.484 49 V N -2.755 117.168 119.914 0.016 0.000 3.202 49 V HA 0.986 5.106 4.120 -0.000 0.000 0.306 49 V C -1.347 174.758 176.094 0.018 0.000 1.283 49 V CA -0.554 61.755 62.300 0.016 0.000 1.065 49 V CB 1.705 33.541 31.823 0.021 0.000 1.079 49 V HN 0.091 nan 8.190 nan 0.000 0.448 50 A N 0.300 123.126 122.820 0.011 0.000 2.582 50 A HA 1.022 5.342 4.320 -0.000 0.000 0.297 50 A C -0.624 176.954 177.584 -0.009 0.000 1.059 50 A CA -0.106 51.935 52.037 0.007 0.000 0.705 50 A CB 1.314 20.311 19.000 -0.005 0.000 1.279 50 A HN 2.717 nan 8.150 nan 0.000 0.404 51 A N 1.580 124.394 122.820 -0.010 0.000 2.667 51 A HA 0.710 5.030 4.320 -0.000 0.000 0.291 51 A C -0.400 177.157 177.584 -0.045 0.000 1.123 51 A CA 0.354 52.375 52.037 -0.027 0.000 0.832 51 A CB 0.300 19.298 19.000 -0.003 0.000 1.396 51 A HN 2.008 nan 8.150 nan 0.000 0.401 52 S N 0.497 116.120 115.700 -0.128 0.000 2.536 52 S HA 0.570 5.040 4.470 -0.000 0.000 0.298 52 S C 0.889 175.374 174.600 -0.191 0.000 1.083 52 S CA 0.038 58.106 58.200 -0.219 0.000 0.995 52 S CB 1.474 64.316 63.200 -0.597 0.000 1.058 52 S HN 1.447 nan 8.310 nan 0.000 0.488 53 T N -1.200 113.300 114.554 -0.089 0.000 3.219 53 T HA -0.068 4.282 4.350 -0.000 0.000 0.264 53 T C 1.179 175.922 174.700 0.072 0.000 1.178 53 T CA 0.963 63.073 62.100 0.017 0.000 1.057 53 T CB -0.557 68.363 68.868 0.087 0.000 0.919 53 T HN 0.551 nan 8.240 nan 0.000 0.545 54 V N 0.472 120.276 119.914 -0.184 0.000 2.725 54 V HA 0.188 4.308 4.120 -0.000 0.000 0.247 54 V C 0.873 176.900 176.094 -0.112 0.000 1.058 54 V CA 0.416 62.584 62.300 -0.219 0.000 1.080 54 V CB -0.234 31.202 31.823 -0.645 0.000 0.713 54 V HN 0.614 nan 8.190 nan 0.000 0.465 55 E N 1.247 121.368 120.200 -0.132 0.000 2.328 55 E HA -0.023 4.327 4.350 -0.000 0.000 0.265 55 E C 0.775 177.351 176.600 -0.040 0.000 1.057 55 E CA -0.066 56.285 56.400 -0.082 0.000 0.916 55 E CB 0.905 30.556 29.700 -0.083 0.000 0.993 55 E HN 0.341 nan 8.360 nan 0.000 0.446 56 K N 3.389 123.774 120.400 -0.025 0.000 2.089 56 K HA -0.298 4.022 4.320 -0.000 0.000 0.210 56 K C 1.889 178.482 176.600 -0.012 0.000 1.048 56 K CA 1.552 57.833 56.287 -0.010 0.000 0.926 56 K CB -0.155 32.342 32.500 -0.006 0.000 0.714 56 K HN 0.598 nan 8.250 nan 0.000 0.448 57 A N 0.834 123.644 122.820 -0.017 0.000 2.042 57 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 57 A C 1.903 179.478 177.584 -0.014 0.000 1.167 57 A CA 1.809 53.837 52.037 -0.015 0.000 0.649 57 A CB -0.471 18.518 19.000 -0.018 0.000 0.809 57 A HN 0.434 nan 8.150 nan 0.000 0.457 58 I N -1.899 118.660 120.570 -0.018 0.000 3.708 58 I HA 0.086 4.256 4.170 -0.000 0.000 0.302 58 I C 2.424 178.534 176.117 -0.012 0.000 1.255 58 I CA 0.635 61.925 61.300 -0.017 0.000 1.362 58 I CB -0.025 37.960 38.000 -0.024 0.000 1.100 58 I HN 0.227 nan 8.210 nan 0.000 0.434 59 A N 1.024 123.839 122.820 -0.008 0.000 2.168 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 59 A C 2.036 179.620 177.584 0.001 0.000 1.152 59 A CA 0.900 52.935 52.037 -0.003 0.000 0.716 59 A CB -0.277 18.727 19.000 0.006 0.000 0.794 59 A HN 0.314 nan 8.150 nan 0.000 0.465 60 E N 0.381 120.581 120.200 0.000 0.000 1.992 60 E HA -0.201 4.149 4.350 -0.000 0.000 0.202 60 E C 1.550 178.153 176.600 0.005 0.000 1.007 60 E CA 1.081 57.482 56.400 0.003 0.000 0.857 60 E CB -0.641 29.059 29.700 -0.000 0.000 0.796 60 E HN 0.554 nan 8.360 nan 0.000 0.486 61 Q N 0.269 120.071 119.800 0.002 0.000 2.500 61 Q HA 0.014 4.354 4.340 -0.000 0.000 0.213 61 Q C 0.591 176.596 176.000 0.007 0.000 0.974 61 Q CA 0.149 55.954 55.803 0.004 0.000 0.918 61 Q CB -0.164 28.574 28.738 0.001 0.000 0.980 61 Q HN 0.198 nan 8.270 nan 0.000 0.505 62 L N 2.623 123.850 121.223 0.006 0.000 2.600 62 L HA -0.025 4.315 4.340 -0.000 0.000 0.278 62 L C 1.651 178.539 176.870 0.030 0.000 1.139 62 L CA 0.597 55.441 54.840 0.007 0.000 0.933 62 L CB 0.412 42.464 42.059 -0.012 0.000 1.266 62 L HN 0.186 nan 8.230 nan 0.000 0.471 63 K N 4.734 125.161 120.400 0.046 0.000 2.103 63 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 63 K C -0.461 176.236 176.600 0.162 0.000 1.048 63 K CA 1.398 57.729 56.287 0.075 0.000 0.930 63 K CB 0.276 32.815 32.500 0.064 0.000 0.716 63 K HN 0.483 nan 8.250 nan 0.000 0.444 64 Y N -0.126 120.157 120.300 -0.027 0.000 2.393 64 Y HA 0.061 4.611 4.550 -0.000 0.000 0.320 64 Y C -1.032 174.841 175.900 -0.045 0.000 1.241 64 Y CA -1.046 57.030 58.100 -0.040 0.000 1.122 64 Y CB 0.716 39.154 38.460 -0.036 0.000 1.322 64 Y HN 0.130 nan 8.280 nan 0.000 0.441 65 T N 1.484 115.618 114.554 -0.700 0.000 2.932 65 T HA 0.431 4.781 4.350 -0.000 0.000 0.312 65 T C 1.085 175.422 174.700 -0.606 0.000 1.071 65 T CA 0.674 62.436 62.100 -0.563 0.000 1.128 65 T CB 0.682 69.180 68.868 -0.616 0.000 0.984 65 T HN 2.112 nan 8.240 nan 0.000 0.549 66 G N 2.311 110.959 108.800 -0.255 0.000 2.283 66 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.280 66 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.280 66 G C 0.216 175.081 174.900 -0.058 0.000 1.029 66 G CA 0.414 45.429 45.100 -0.141 0.000 0.840 66 G HN 1.130 nan 8.290 nan 0.000 0.505 67 N N 0.115 118.801 118.700 -0.024 0.000 2.920 67 N HA 0.224 4.964 4.740 -0.000 0.000 0.310 67 N C 1.484 177.010 175.510 0.027 0.000 1.384 67 N CA 0.168 53.269 53.050 0.085 0.000 1.083 67 N CB -0.321 38.259 38.487 0.154 0.000 1.389 67 N HN 0.502 nan 8.380 nan 0.000 0.521 68 K N 0.262 120.661 120.400 -0.002 0.000 7.614 68 K HA -0.346 3.974 4.320 -0.000 0.000 0.367 68 K C 0.778 177.359 176.600 -0.032 0.000 0.578 68 K CA 2.787 59.056 56.287 -0.030 0.000 1.269 68 K CB -1.162 31.320 32.500 -0.030 0.000 0.795 68 K HN 0.566 nan 8.250 nan 0.000 0.991 69 D N 0.552 120.939 120.400 -0.023 0.000 2.315 69 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 69 D C 1.507 177.797 176.300 -0.017 0.000 0.977 69 D CA 1.444 55.430 54.000 -0.023 0.000 0.894 69 D CB -0.056 40.735 40.800 -0.015 0.000 0.910 69 D HN 0.490 nan 8.370 nan 0.000 0.490 70 A N 1.410 124.223 122.820 -0.012 0.000 1.825 70 A HA 0.114 4.434 4.320 -0.000 0.000 0.214 70 A C 2.524 180.095 177.584 -0.022 0.000 1.206 70 A CA 1.996 54.023 52.037 -0.016 0.000 0.609 70 A CB -1.383 17.601 19.000 -0.027 0.000 0.851 70 A HN 0.322 nan 8.150 nan 0.000 0.445 71 A N -0.216 122.589 122.820 -0.026 0.000 1.986 71 A HA 0.035 4.355 4.320 -0.000 0.000 0.220 71 A C 2.468 180.044 177.584 -0.014 0.000 1.171 71 A CA 2.507 54.536 52.037 -0.014 0.000 0.640 71 A CB -1.166 17.823 19.000 -0.019 0.000 0.811 71 A HN 1.237 nan 8.150 nan 0.000 0.451 72 A N -0.003 122.801 122.820 -0.027 0.000 1.869 72 A HA -0.008 4.312 4.320 -0.000 0.000 0.218 72 A C 2.586 180.157 177.584 -0.021 0.000 1.203 72 A CA 2.876 54.894 52.037 -0.032 0.000 0.638 72 A CB -1.332 17.645 19.000 -0.038 0.000 0.831 72 A HN 1.283 nan 8.150 nan 0.000 0.450 73 A N -0.769 122.041 122.820 -0.017 0.000 1.908 73 A HA -0.035 4.285 4.320 -0.000 0.000 0.218 73 A C 2.170 179.750 177.584 -0.006 0.000 1.181 73 A CA 1.961 53.990 52.037 -0.012 0.000 0.627 73 A CB -1.131 17.862 19.000 -0.011 0.000 0.818 73 A HN 0.625 nan 8.150 nan 0.000 0.445 74 V N -0.192 119.719 119.914 -0.004 0.000 2.688 74 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 74 V C 2.528 178.631 176.094 0.016 0.000 1.084 74 V CA 1.833 64.135 62.300 0.003 0.000 1.103 74 V CB -1.425 30.404 31.823 0.011 0.000 0.688 74 V HN 0.624 nan 8.190 nan 0.000 0.480 75 G N -0.589 108.219 108.800 0.013 0.000 2.447 75 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.211 75 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.211 75 G C 1.563 176.473 174.900 0.017 0.000 1.184 75 G CA 0.529 45.641 45.100 0.020 0.000 0.813 75 G HN 0.422 nan 8.290 nan 0.000 0.540 76 K N 0.989 121.391 120.400 0.002 0.000 2.218 76 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 76 K C 2.528 179.133 176.600 0.008 0.000 1.046 76 K CA 1.305 57.593 56.287 0.001 0.000 0.933 76 K CB -0.284 32.210 32.500 -0.010 0.000 0.728 76 K HN 0.199 nan 8.250 nan 0.000 0.454 77 A N 1.099 123.924 122.820 0.008 0.000 1.828 77 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 77 A C 2.274 179.867 177.584 0.016 0.000 1.203 77 A CA 2.246 54.287 52.037 0.007 0.000 0.614 77 A CB -1.093 17.908 19.000 0.001 0.000 0.844 77 A HN 0.181 nan 8.150 nan 0.000 0.445 78 V N -0.677 119.252 119.914 0.024 0.000 2.370 78 V HA -0.269 3.851 4.120 -0.000 0.000 0.252 78 V C 2.724 178.844 176.094 0.043 0.000 1.068 78 V CA 2.084 64.405 62.300 0.035 0.000 1.061 78 V CB -2.176 29.679 31.823 0.053 0.000 0.656 78 V HN 0.654 nan 8.190 nan 0.000 0.455 79 A N 2.086 124.935 122.820 0.049 0.000 1.849 79 A HA -0.312 4.008 4.320 -0.000 0.000 0.216 79 A C 2.292 179.901 177.584 0.041 0.000 1.225 79 A CA 2.587 54.658 52.037 0.058 0.000 0.653 79 A CB -0.935 18.093 19.000 0.048 0.000 0.844 79 A HN 0.778 nan 8.150 nan 0.000 0.453 80 E N -0.562 119.654 120.200 0.026 0.000 2.160 80 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 80 E C 2.034 178.645 176.600 0.018 0.000 0.991 80 E CA 1.487 57.898 56.400 0.018 0.000 0.810 80 E CB -0.384 29.323 29.700 0.010 0.000 0.742 80 E HN 0.491 nan 8.360 nan 0.000 0.466 81 R N 1.328 121.839 120.500 0.018 0.000 2.105 81 R HA -0.113 4.227 4.340 -0.000 0.000 0.239 81 R C 2.215 178.526 176.300 0.019 0.000 1.135 81 R CA 1.882 57.991 56.100 0.015 0.000 0.967 81 R CB -0.484 29.824 30.300 0.014 0.000 0.861 81 R HN 0.307 nan 8.270 nan 0.000 0.442 82 A N -0.775 122.061 122.820 0.027 0.000 1.984 82 A HA 0.073 4.393 4.320 -0.000 0.000 0.214 82 A C 1.859 179.460 177.584 0.029 0.000 1.173 82 A CA 0.354 52.409 52.037 0.030 0.000 0.673 82 A CB -0.276 18.748 19.000 0.040 0.000 0.830 82 A HN 0.277 nan 8.150 nan 0.000 0.453 83 L N 0.240 121.482 121.223 0.031 0.000 2.191 83 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 83 L C 2.224 179.106 176.870 0.019 0.000 1.103 83 L CA 2.122 56.978 54.840 0.028 0.000 0.769 83 L CB -0.367 41.707 42.059 0.026 0.000 0.908 83 L HN 0.607 nan 8.230 nan 0.000 0.438 84 E N -1.014 119.196 120.200 0.016 0.000 2.107 84 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 84 E C 1.606 178.213 176.600 0.012 0.000 0.982 84 E CA 0.571 56.978 56.400 0.012 0.000 0.809 84 E CB 0.178 29.883 29.700 0.009 0.000 0.756 84 E HN 0.192 nan 8.360 nan 0.000 0.459 85 K N -0.330 120.078 120.400 0.014 0.000 2.555 85 K HA -0.018 4.302 4.320 -0.000 0.000 0.193 85 K C 0.866 177.474 176.600 0.014 0.000 1.032 85 K CA 0.845 57.139 56.287 0.013 0.000 1.004 85 K CB 0.240 32.748 32.500 0.014 0.000 0.804 85 K HN 0.340 nan 8.250 nan 0.000 0.496 86 G N 1.668 110.478 108.800 0.016 0.000 2.171 86 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.238 86 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.238 86 G C -0.141 174.772 174.900 0.021 0.000 1.039 86 G CA -0.260 44.850 45.100 0.017 0.000 0.759 86 G HN 0.139 nan 8.290 nan 0.000 0.501 87 I N 0.102 120.688 120.570 0.027 0.000 2.406 87 I HA 0.662 4.832 4.170 -0.000 0.000 0.290 87 I C 0.228 176.373 176.117 0.046 0.000 0.999 87 I CA -0.825 60.495 61.300 0.033 0.000 1.124 87 I CB 1.550 39.568 38.000 0.031 0.000 1.289 87 I HN 0.245 nan 8.210 nan 0.000 0.441 88 K N 3.779 124.211 120.400 0.053 0.000 2.522 88 K HA 0.407 4.727 4.320 -0.000 0.000 0.275 88 K C -1.662 174.992 176.600 0.089 0.000 1.006 88 K CA -0.535 55.797 56.287 0.075 0.000 0.890 88 K CB 1.641 34.176 32.500 0.059 0.000 1.475 88 K HN 0.506 nan 8.250 nan 0.000 0.441 89 D N 0.346 120.828 120.400 0.137 0.000 4.201 89 D HA -0.138 4.502 4.640 -0.000 0.000 0.238 89 D C -0.939 175.434 176.300 0.120 0.000 1.070 89 D CA 1.359 55.452 54.000 0.155 0.000 1.208 89 D CB -0.639 40.219 40.800 0.097 0.000 0.825 89 D HN 0.425 nan 8.370 nan 0.000 0.404 90 V N -1.521 118.469 119.914 0.127 0.000 3.202 90 V HA 0.861 4.981 4.120 -0.000 0.000 0.306 90 V C 0.147 176.154 176.094 -0.145 0.000 1.283 90 V CA -1.003 61.290 62.300 -0.013 0.000 1.065 90 V CB 2.445 34.240 31.823 -0.046 0.000 1.079 90 V HN 0.276 nan 8.190 nan 0.000 0.448 91 S N 1.280 116.901 115.700 -0.133 0.000 2.586 91 S HA 0.696 5.165 4.470 -0.000 0.000 0.274 91 S C -0.830 173.649 174.600 -0.202 0.000 1.281 91 S CA -0.144 57.972 58.200 -0.140 0.000 1.035 91 S CB 1.058 64.220 63.200 -0.063 0.000 0.962 91 S HN 0.873 nan 8.310 nan 0.000 0.512 92 F N 3.054 122.779 119.950 -0.374 0.000 2.361 92 F HA 0.325 4.852 4.527 -0.000 0.000 0.364 92 F C -0.298 175.442 175.800 -0.100 0.000 1.117 92 F CA -1.704 56.114 58.000 -0.303 0.000 1.071 92 F CB 0.649 39.468 39.000 -0.302 0.000 1.188 92 F HN 0.467 nan 8.300 nan 0.000 0.464 93 D N 6.040 126.124 120.400 -0.527 0.000 2.393 93 D HA 0.097 4.737 4.640 -0.000 0.000 0.232 93 D C 1.428 177.294 176.300 -0.723 0.000 1.192 93 D CA -0.273 53.452 54.000 -0.459 0.000 0.882 93 D CB 0.640 41.303 40.800 -0.228 0.000 1.038 93 D HN 0.774 nan 8.370 nan 0.000 0.499 94 R N 1.717 121.855 120.500 -0.603 0.000 2.249 94 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 94 R C 0.389 176.641 176.300 -0.080 0.000 1.121 94 R CA 0.464 56.347 56.100 -0.363 0.000 0.997 94 R CB -0.405 29.872 30.300 -0.038 0.000 0.867 94 R HN 0.230 nan 8.270 nan 0.000 0.465 95 S N 0.340 115.971 115.700 -0.115 0.000 3.608 95 S HA -0.107 4.363 4.470 -0.000 0.000 0.382 95 S C 1.025 175.525 174.600 -0.167 0.000 0.945 95 S CA 0.723 58.887 58.200 -0.060 0.000 1.256 95 S CB -1.687 61.553 63.200 0.066 0.000 0.913 95 S HN 1.008 nan 8.310 nan 0.000 0.518 96 G N -0.436 108.260 108.800 -0.172 0.000 2.238 96 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.270 96 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.270 96 G C 0.017 174.745 174.900 -0.286 0.000 0.977 96 G CA 0.735 45.681 45.100 -0.256 0.000 0.639 96 G HN 0.686 nan 8.290 nan 0.000 0.544 97 F N 1.098 121.024 119.950 -0.041 0.000 2.410 97 F HA 0.475 5.002 4.527 -0.000 0.000 0.348 97 F C 0.934 176.770 175.800 0.059 0.000 1.106 97 F CA -0.882 57.115 58.000 -0.004 0.000 1.163 97 F CB 1.165 40.158 39.000 -0.012 0.000 1.129 97 F HN -0.076 nan 8.300 nan 0.000 0.516 98 Q N 3.643 123.605 119.800 0.271 0.000 2.276 98 Q HA -0.094 4.246 4.340 -0.000 0.000 0.267 98 Q C -0.710 175.477 176.000 0.311 0.000 1.135 98 Q CA -0.100 55.841 55.803 0.230 0.000 0.910 98 Q CB -0.120 28.707 28.738 0.149 0.000 1.271 98 Q HN 0.645 nan 8.270 nan 0.000 0.417 99 Y N 6.241 126.664 120.300 0.205 0.000 2.559 99 Y HA -0.140 4.410 4.550 -0.000 0.000 0.344 99 Y C 0.820 176.867 175.900 0.245 0.000 1.257 99 Y CA 1.186 59.428 58.100 0.237 0.000 1.839 99 Y CB -0.332 38.269 38.460 0.235 0.000 1.648 99 Y HN 0.683 nan 8.280 nan 0.000 0.445 100 H N 1.141 120.168 119.070 -0.071 0.000 2.721 100 H HA 0.173 4.729 4.556 -0.000 0.000 0.184 100 H C 0.906 176.174 175.328 -0.101 0.000 0.894 100 H CA 0.820 56.821 56.048 -0.077 0.000 0.856 100 H CB -0.094 29.685 29.762 0.028 0.000 0.988 100 H HN 0.620 nan 8.280 nan 0.000 0.520 101 G N 1.519 110.164 108.800 -0.258 0.000 3.286 101 G HA2 0.158 4.118 3.960 -0.000 0.000 0.173 101 G HA3 0.158 4.118 3.960 -0.000 0.000 0.173 101 G C 1.086 175.863 174.900 -0.205 0.000 1.704 101 G CA -0.181 44.728 45.100 -0.317 0.000 1.041 101 G HN 0.198 nan 8.290 nan 0.000 0.561 102 R N -0.480 119.947 120.500 -0.122 0.000 2.127 102 R HA -0.095 4.245 4.340 -0.000 0.000 0.238 102 R C 2.500 178.747 176.300 -0.089 0.000 1.134 102 R CA 1.204 57.241 56.100 -0.104 0.000 0.975 102 R CB -0.781 29.465 30.300 -0.091 0.000 0.865 102 R HN 0.251 nan 8.270 nan 0.000 0.447 103 V N 1.194 121.069 119.914 -0.065 0.000 2.427 103 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 103 V C 2.590 178.668 176.094 -0.027 0.000 1.051 103 V CA 1.535 63.874 62.300 0.066 0.000 1.048 103 V CB -0.548 31.375 31.823 0.167 0.000 0.666 103 V HN 0.281 nan 8.190 nan 0.000 0.456 104 Q N 0.342 119.971 119.800 -0.284 0.000 2.020 104 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 104 Q C 1.468 177.257 176.000 -0.352 0.000 0.982 104 Q CA 1.665 57.076 55.803 -0.654 0.000 0.838 104 Q CB -0.344 28.041 28.738 -0.588 0.000 0.899 104 Q HN 0.661 nan 8.270 nan 0.000 0.423 105 A N -0.085 122.602 122.820 -0.222 0.000 2.292 105 A HA 0.290 4.610 4.320 -0.000 0.000 0.265 105 A C 1.330 178.848 177.584 -0.110 0.000 1.133 105 A CA 0.434 52.383 52.037 -0.145 0.000 0.807 105 A CB -0.041 18.891 19.000 -0.114 0.000 1.102 105 A HN 0.664 nan 8.150 nan 0.000 0.502 106 L N -3.169 118.007 121.223 -0.079 0.000 3.888 106 L HA -0.331 4.009 4.340 -0.000 0.000 0.362 106 L C 1.674 178.493 176.870 -0.086 0.000 0.963 106 L CA 3.587 58.395 54.840 -0.052 0.000 2.926 106 L CB -2.131 39.919 42.059 -0.013 0.000 0.851 106 L HN 1.577 nan 8.230 nan 0.000 0.728 107 A N 1.060 123.774 122.820 -0.176 0.000 1.824 107 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 107 A C 1.852 179.364 177.584 -0.120 0.000 1.209 107 A CA 2.509 54.357 52.037 -0.315 0.000 0.614 107 A CB -1.313 17.385 19.000 -0.503 0.000 0.852 107 A HN 0.923 nan 8.150 nan 0.000 0.447 108 D N 0.438 120.767 120.400 -0.118 0.000 2.218 108 D HA -0.006 4.634 4.640 -0.000 0.000 0.204 108 D C 1.627 177.850 176.300 -0.128 0.000 0.976 108 D CA 1.435 55.346 54.000 -0.147 0.000 0.853 108 D CB -0.773 39.974 40.800 -0.089 0.000 0.939 108 D HN 0.417 nan 8.370 nan 0.000 0.481 109 A N 0.235 122.998 122.820 -0.094 0.000 2.172 109 A HA 0.291 4.611 4.320 -0.000 0.000 0.216 109 A C 2.204 179.758 177.584 -0.050 0.000 1.154 109 A CA 1.471 53.468 52.037 -0.067 0.000 0.701 109 A CB -0.397 18.570 19.000 -0.056 0.000 0.789 109 A HN 0.387 nan 8.150 nan 0.000 0.465 110 A N -1.416 121.377 122.820 -0.044 0.000 2.343 110 A HA 0.341 4.661 4.320 -0.000 0.000 0.223 110 A C 1.899 179.472 177.584 -0.018 0.000 1.214 110 A CA 0.634 52.675 52.037 0.008 0.000 0.900 110 A CB -0.083 18.960 19.000 0.072 0.000 0.942 110 A HN 0.447 nan 8.150 nan 0.000 0.507 111 R N 0.685 121.087 120.500 -0.162 0.000 2.055 111 R HA -0.043 4.297 4.340 -0.000 0.000 0.221 111 R C 1.999 178.175 176.300 -0.206 0.000 1.154 111 R CA 1.245 57.130 56.100 -0.358 0.000 0.975 111 R CB -0.166 29.726 30.300 -0.680 0.000 0.869 111 R HN 0.407 nan 8.270 nan 0.000 0.437 112 E N 0.780 120.884 120.200 -0.160 0.000 2.472 112 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 112 E C 0.171 176.730 176.600 -0.069 0.000 1.046 112 E CA 1.181 57.519 56.400 -0.104 0.000 0.871 112 E CB 0.221 29.870 29.700 -0.085 0.000 0.806 112 E HN 0.359 nan 8.360 nan 0.000 0.533 113 A N 0.039 122.822 122.820 -0.062 0.000 2.708 113 A HA 0.629 4.949 4.320 -0.000 0.000 0.293 113 A C 1.093 178.666 177.584 -0.018 0.000 1.303 113 A CA 0.304 52.321 52.037 -0.033 0.000 0.949 113 A CB -0.132 18.854 19.000 -0.024 0.000 1.121 113 A HN 0.458 nan 8.150 nan 0.000 0.542 114 G N -0.534 108.251 108.800 -0.025 0.000 1.929 114 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.219 114 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.219 114 G C -0.090 174.814 174.900 0.007 0.000 2.200 114 G CA -0.316 44.782 45.100 -0.003 0.000 1.552 114 G HN 0.304 nan 8.290 nan 0.000 0.498 115 L N 1.542 122.796 121.223 0.052 0.000 2.613 115 L HA 0.247 4.587 4.340 -0.000 0.000 0.304 115 L C 0.624 177.513 176.870 0.032 0.000 1.266 115 L CA 1.188 56.109 54.840 0.136 0.000 0.868 115 L CB 0.625 42.894 42.059 0.349 0.000 1.111 115 L HN 0.743 nan 8.230 nan 0.000 0.515 116 Q N 3.396 123.275 119.800 0.132 0.000 2.327 116 Q HA 0.641 4.981 4.340 -0.000 0.000 0.270 116 Q C -1.008 175.110 176.000 0.196 0.000 1.022 116 Q CA -0.329 55.490 55.803 0.025 0.000 0.773 116 Q CB 1.312 30.074 28.738 0.040 0.000 1.251 116 Q HN 0.353 nan 8.270 nan 0.000 0.457 117 F N 0.000 119.955 119.950 0.008 0.000 2.286 117 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 117 F CA 0.000 58.010 58.000 0.016 0.000 1.383 117 F CB 0.000 39.021 39.000 0.035 0.000 1.145 117 F HN 0.000 nan 8.300 nan 0.000 0.574